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All results from a given calculation for ClFO3 (Perchloryl fluoride)

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-783.993749
Energy at 298.15K-783.996603
HF Energy-783.046324
Nuclear repulsion energy283.730583
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1087 1035 52.27      
2 A1 665 634 204.16      
3 A1 489 465 0.62      
4 E 1342 1278 268.02      
4 E 1342 1278 268.02      
5 E 536 510 34.54      
5 E 536 510 34.54      
6 E 352 336 1.11      
6 E 352 336 1.11      

Unscaled Zero Point Vibrational Energy (zpe) 3350.3 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 3191.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pVDZ
ABC
0.17435 0.16007 0.16007

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 -1.552
Cl2 0.000 0.000 0.170
O3 0.000 1.420 0.462
O4 -1.229 -0.710 0.462
O5 1.229 -0.710 0.462

Atom - Atom Distances (Å)
  F1 Cl2 O3 O4 O5
F11.72162.46362.46362.4636
Cl21.72161.44921.44921.4492
O32.46361.44922.45872.4587
O42.46361.44922.45872.4587
O52.46361.44922.45872.4587

picture of Perchloryl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 Cl2 O3 101.619 F1 Cl2 O4 101.619
F1 Cl2 O5 101.619 O3 Cl2 O4 116.050
O3 Cl2 O5 116.050 O4 Cl2 O5 116.050
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability